2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

C19H31BrIN5O2 — CID 111366648

IUPAC2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(/NCc1cc(Br)ccc1OC)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C19H30BrN5O2.HI/c1-14(2)23-18(26)13-24-7-9-25(10-8-24)19(21-3)22-12-15-11-16(20)5-6-17(15)27-4;/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,21,22)(H,23,26);1H
InChIKeyAESMUNIUVRPIHM-UHFFFAOYSA-N
MW568.30 g/mol
LogP2.29
Rot. Bonds6

About 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide

2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (PubChem CID 111366648) has the molecular formula C19H31BrIN5O2 and a molecular weight of 568.30 g/mol. Its IUPAC name is 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
PubChem CID111366648
Molecular FormulaC19H31BrIN5O2
Molecular Weight568.30 g/mol
Exact Mass567.07
IUPAC Name2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
SMILESC/N=C(/NCc1cc(Br)ccc1OC)N1CCN(CC(=O)NC(C)C)CC1.I
InChIInChI=1S/C19H30BrN5O2.HI/c1-14(2)23-18(26)13-24-7-9-25(10-8-24)19(21-3)22-12-15-11-16(20)5-6-17(15)27-4;/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,21,22)(H,23,26);1H
InChIKeyAESMUNIUVRPIHM-UHFFFAOYSA-N
XLogP2.29
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111977490
2-[4-[N-[(4-cyanophenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111366636
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
2-[4-[N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111977431
2-[4-[3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]quinoxalin-2-yl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 20628434
2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517553
2-[[C-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-methylcarbonimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111303042
2-[4-[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517513
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
2-[4-[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 111497789
2-[(5-bromo-2-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60932132
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679

Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The IUPAC name of 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide (CID 111366648) is 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is C/N=C(/NCc1cc(Br)ccc1OC)N1CCN(CC(=O)NC(C)C)CC1.I.
What is the InChIKey of 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
The InChIKey is AESMUNIUVRPIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O2.HI/c1-14(2)23-18(26)13-24-7-9-25(10-8-24)19(21-3)22-12-15-11-16(20)5-6-17(15)27-4;/h5-6,11,14H,7-10,12-13H2,1-4H3,(H,21,22)(H,23,26);1H.
What are the key properties of 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide?
2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide has a molecular weight of 568.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide is sourced from PubChem (CID 111366648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).